HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pnma (62) | 21.940 | 6.656 | 5.549 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 21.317 | 6.506 | 5.313 | 90.00 | 90.00 | 90.00 | -551.485 eV | 1.56% | Download CIF |
| MACE-OFF | Pnma (62) | 20.388 | 6.511 | 5.276 | 90.00 | 90.00 | 90.00 | -50086.580 kJ/mol | 2.36% | Download CIF |
| UMA Best | Pnma (62) | 21.939 | 6.658 | 5.549 | 90.00 | 90.00 | 90.00 | -550.246 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.323 | 21.035 | 8.372 | 90.00 | 128.54 | 90.00 | -551.533 eV | 60.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.276 | 20.668 | 8.288 | 90.00 | 128.99 | 90.00 | -50086.478 kJ/mol | 59.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.432 | 21.231 | 8.513 | 90.00 | 129.00 | 90.00 | -550.190 eV | 61.55% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.